BMRB Entry 17395

Name: The 27-residue N- terminus CCR5-peptide in a ternary complex with HIV-1 gp120 and a CD4-mimic peptide
Published: 2011-02-04

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PDB ID: 2l87
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17395
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

The 27-residue N- terminus CCR5-peptide in a ternary complex with HIV-1 gp120 and a CD4-mimic peptide

Deposition date:

2011-01-06

Original release date:

2011-02-04

Authors:

Schnur, Einat; Noah, Eran; Ayzenshtat, Inbal; Sargsyan, Hasmik; Inuib, Tatsuya; Ding, Fa-Xiang; Arshava, Boris; Sagi, Yael; Kessler, Naama; Levy, Rina; Scherf, Tali; Naider, Fred; Anglister, Jacob

Citation:

Citation: Schnur, Einat; Noah, Eran; Ayzenshtat, Inbal; Sargsyan, Hasmik; Inui, Tatsuya; Ding, Fa-Xiang; Arshava, Boris; Sagi, Yael; Kessler, Naama; Levy, Rina; Scherf, Tali; Naider, Fred; Anglister, Jacob. "The conformation and orientation of a 27-residue CCR5 peptide in a ternary complex with HIV-1 gp120 and a CD4-mimic peptide." J. Mol. Biol. 410, 778-797 (2011).
PubMed: 21763489

Assembly members:

Assembly members:
CCR5, polymer, 27 residues, 3357.671 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CCR5: MDYQVSSPIXDINXYTSEPA QKINVKQ

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	164

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CCR5	1

Entities:

Entity 1, CCR5 27 residues - 3357.671 Da.

1

MET

ASP

TYR

GLN

VAL

SER

PRO

ILE

TYS

2

ASP

ILE

ASN

TYS

TYR

THR

SER

GLU

PRO

ALA

3

GLN

LYS

ILE

ASN

VAL

LYS

GLN

Samples:

sample_1: Nt-CCR5 1 mM; gp120/CD4mimic 0.1 mM; H2O 95%; H2O 5%

pH_7.0_300_mM_NaCl: ionic strength: 300 mM; pH: 7.0

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	pH_7.0_300_mM_NaCl

Software:

NMRView, Johnson, One Moon Scientific - peak picking

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

Bruker DRX 800 MHz